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PUBCHEM-ZINC05504330

 MMsINC code: MMs03290823
Type: Neutral
Formula: C21H22N6O2
SMILES:   O=C1N(C)C(=O)N(c2ncn(c12)CCNC(c1ccccc1)c1cccnc1)C
InChI:   InChI=1/C21H22N6O2/c1-25-19-18(20(28)26(2)21(25)29)27(14-24-19)12-11-23-17(15-7-4-3-5-8-15)16-9-6-10-22-13-16/h3-10,13-14,17,23H,11-12H2,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.9581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.447 g/mol  logS: -2.73293  SlogP: 2.661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0861684  Sterimol/B1: 3.0305  Sterimol/B2: 4.05789  Sterimol/B3: 4.60942
  Sterimol/B4: 7.73976  Sterimol/L: 17.7376 
 
 Surface and Volume Properties
  Accessible surface: 657.806  Positive charged surface: 489.671  Negative charged surface: 168.135  Volume: 373
  Hydrophobic surface: 548.705  Hydrophilic surface: 109.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.